Sweetening: Hydrodesulfurization (HDS)

Sulfur compounds in crude petroleum can be corrosive to the iron and steel used in the plant processes, and combustion of petroleum products containing sulfur compounds produces toxic materials such as sulfur dioxide. In addition, the removal of oxides of sulfur (SOx) produced during plant operations is essential in order to comply with environmental standards. The versatility of modeling makes it ideal for studying the removal of compounds such as hydrogen sulfide, mercaptans, or thiophenes. It is also equally useful when applied to deSOx. In particular, the Materials Studio modules DMol³, CASTEP, Sorption, and GULP can elucidate reaction mechanisms, predict thermodynamic or kinetic properties, and ultimately lead to the design of improved catalysis and processes for the removal of sulfur. The Accelrys Contract Research & Scientific Consulting Service team can assist you with the challenges to your specific HDS processes.

Related Software and Services:

• Materials Studio DMol³ - density functional theory (DFT) quantum mechanical code to simulate chemical processes and predict properties
• Materials Studio CASTEP - density functional theory (DFT) quantum mechanical code to simulate the properties of solids, interfaces, and surfaces
• Materials Studio GULP - range of materials forcefields for predicting structural, electronic, and materials properties and for modeling dynamic processes
• Materials Studio Sorption - fundamental property prediction
• Contract Research & Scientific Consulting Services - can assist you with the challenges to your specific HDS processes.

Bibliography - Sweetening: Hydrodesulfurization (HDS)

1. “A density functional theory study of the hydrogenolysis and elimination reactions of C2H5SH on the catalytically active (100) edge of 2H-MoS2,” Teodora Todorova, Roel Prins, Thomas Weber, Journal of Catalysis 2007, 246, 109–117.
2. “Correlation between Electronic Properties and Hydrodesulfurization Activity of 4d-Transition-Metal Sulfides,” Raul Oviedo-Roa, Jose-Manuel Martınez-Magadan, and Francesc Illas, J. Phys. Chem. B 2006, 110, 7951-7966.
3. “Thiophene Adsorption and Activation on MoP(001), g-Mo2N(100), and Ni2P(001): Density Functional Theory Studies,” Jun Ren, Chun-Fang Huo, Xiao-Dong Wen, Zhi Cao, Jianguo Wang, Yong-Wang Li, and Haijun Jiao, J. Phys. Chem. B 2006, 110, 22563-22569.
4. “Hydrodenitrogenation of indole over Mo2C catalyst: Insights into mechanistic events through DFT modeling,” Witold Piskorz, Grzegorz Adamski, Andrzej Kotarba, Zbigniew Sojka, Celine Sayag, Gerald Djega-Mariadassou, Catalysis Today 119 (2007) 39–43.